High Accuracy Molecular Structures

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https://hdl.handle.net/2142/116680

Title: High Accuracy Molecular Structures
Author(s): Sahoo, Nitai Prasad
Contributor(s): Stanton, John F.
Issue Date: 2022-06-20
Keyword(s): Structure determination
Abstract: Molecular structures determine spectroscopic parameters that allow molecular identification and reveal qualitative information about bonding and energetics. Over the years, a number of distinct operational definitions of molecular structure (bond lengths and bond angles) have emerged and some confusion often exists when theoreticians and experimentalists debate “a bond length”. Here I briefly review the practical value of accurate molecular structures and survey existing experimental and theoretical methods for determining them. I place particular emphasis on the Kraitchman $r_{s}$ substitution structure, the computationally obtained $r_e$ structure and the semi-experimental $r_e^{SE}$ structure. Ultimately, the most satisfactory method for determining very high-accuracy structures today is a mixed experimental-theoretical approach that uses data from microwave spectroscopy and quantum-chemical calculations. After discussing that, I talk in detail about a different approach to obtaining Kraitchman substitution structures that we have recently employed.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: eng
Handle URL: https://hdl.handle.net/2142/116680
DOI: https://doi.org/10.15278/isms.2022.MI08